Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief The environment for the empirical interatomic potential methods.
10 : !> \par History
11 : !> 03.2024 initial create
12 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
13 : ! **************************************************************************************************
14 : MODULE ipi_environment_types
15 : USE atomic_kind_list_types, ONLY: atomic_kind_list_create,&
16 : atomic_kind_list_release,&
17 : atomic_kind_list_type
18 : USE atomic_kind_types, ONLY: atomic_kind_type
19 : USE cell_types, ONLY: cell_release,&
20 : cell_retain,&
21 : cell_type
22 : USE cp_subsys_types, ONLY: cp_subsys_get,&
23 : cp_subsys_release,&
24 : cp_subsys_set,&
25 : cp_subsys_type
26 : USE distribution_1d_types, ONLY: distribution_1d_type
27 : USE input_section_types, ONLY: section_vals_release,&
28 : section_vals_retain,&
29 : section_vals_type
30 : USE kinds, ONLY: dp
31 : USE molecule_kind_list_types, ONLY: molecule_kind_list_create,&
32 : molecule_kind_list_release,&
33 : molecule_kind_list_type
34 : USE molecule_kind_types, ONLY: molecule_kind_type
35 : USE molecule_list_types, ONLY: molecule_list_create,&
36 : molecule_list_release,&
37 : molecule_list_type
38 : USE molecule_types, ONLY: molecule_type
39 : USE particle_list_types, ONLY: particle_list_create,&
40 : particle_list_release,&
41 : particle_list_type
42 : USE particle_types, ONLY: particle_type
43 : USE virial_types, ONLY: virial_type
44 : #include "./base/base_uses.f90"
45 :
46 : IMPLICIT NONE
47 : PRIVATE
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ipi_environment_types'
50 :
51 : ! *** Public data types ***
52 : PUBLIC :: ipi_environment_type
53 :
54 : ! *** Public subroutines ***
55 : PUBLIC :: ipi_env_release, &
56 : ipi_env_set, &
57 : ipi_env_get, &
58 : ipi_env_create
59 :
60 : ! **************************************************************************************************
61 : !> \brief The i–PI environment
62 : !> \param ipi_energy The total ipi energy
63 : !> \param ipi_forces The final ipi forces [eV/A]
64 : !> \param subsystem The particles, molecules,... of this environment
65 : !> \param force_env_input Pointer to the force_env input section
66 : !> \param cell_ref The reference simulation cell
67 : !> \par History
68 : !> 03.2024 initial create
69 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
70 : ! **************************************************************************************************
71 : TYPE ipi_environment_type
72 : REAL(KIND=dp) :: ipi_energy = 0.0_dp
73 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ipi_forces => Null()
74 : TYPE(cp_subsys_type), POINTER :: subsys => Null()
75 : TYPE(section_vals_type), POINTER :: force_env_input => Null()
76 : TYPE(cell_type), POINTER :: cell_ref => Null()
77 : INTEGER :: sockfd = -1
78 : END TYPE ipi_environment_type
79 :
80 : CONTAINS
81 :
82 : ! **************************************************************************************************
83 : !> \brief Releases the given ipi environment (see doc/ReferenceCounting.html)
84 : !> \param ipi_env The ipi environment to release
85 : !> \par History
86 : !> 03.2024 initial create
87 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
88 : ! **************************************************************************************************
89 0 : SUBROUTINE ipi_env_release(ipi_env)
90 : TYPE(ipi_environment_type), INTENT(INOUT) :: ipi_env
91 :
92 0 : IF (ASSOCIATED(ipi_env%ipi_forces)) THEN
93 0 : DEALLOCATE (ipi_env%ipi_forces)
94 : END IF
95 0 : IF (ASSOCIATED(ipi_env%subsys)) THEN
96 0 : CALL cp_subsys_release(ipi_env%subsys)
97 : END IF
98 0 : IF (ASSOCIATED(ipi_env%force_env_input)) THEN
99 0 : CALL section_vals_release(ipi_env%force_env_input)
100 : END IF
101 0 : IF (ASSOCIATED(ipi_env%cell_ref)) THEN
102 0 : CALL cell_release(ipi_env%cell_ref)
103 : END IF
104 0 : END SUBROUTINE ipi_env_release
105 :
106 : ! **************************************************************************************************
107 : !> \brief Returns various attributes of the ipi environment
108 : !> \param ipi_env The enquired ipi environment
109 : !> \param ipi_energy The total ipi energy
110 : !> \param ipi_forces The final ipi forces [eV/A]
111 : !> \param subsys the particles, molecules,... of this environment
112 : !> \param atomic_kind_set The set of all atomic kinds involved
113 : !> \param particle_set The set of all particles
114 : !> \param local_particles All particles on this particular node
115 : !> \param molecule_kind_set The set of all different molecule kinds involved
116 : !> \param molecule_set The set of all molecules
117 : !> \param local_molecules All molecules on this particular node
118 : !> \param force_env_input Pointer to the force_env input section
119 : !> \param cell The simulation cell
120 : !> \param cell_ref The reference simulation cell
121 : !> \param virial Dummy virial pointer
122 : !> \param sockfd File descriptor of the communications socket
123 : !> \par History
124 : !> 03.2024 initial create
125 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
126 : ! **************************************************************************************************
127 0 : SUBROUTINE ipi_env_get(ipi_env, ipi_energy, ipi_forces, subsys, &
128 : atomic_kind_set, particle_set, local_particles, &
129 : molecule_kind_set, molecule_set, local_molecules, &
130 : force_env_input, cell, cell_ref, virial, sockfd)
131 :
132 : TYPE(ipi_environment_type), INTENT(IN) :: ipi_env
133 : REAL(kind=dp), OPTIONAL :: ipi_energy
134 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ipi_forces
135 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
136 : TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
137 : POINTER :: atomic_kind_set
138 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
139 : POINTER :: particle_set
140 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
141 : TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
142 : POINTER :: molecule_kind_set
143 : TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
144 : POINTER :: molecule_set
145 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
146 : TYPE(section_vals_type), OPTIONAL, POINTER :: force_env_input
147 : TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
148 : TYPE(virial_type), OPTIONAL, POINTER :: virial
149 : INTEGER, OPTIONAL :: sockfd
150 :
151 : TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
152 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
153 : TYPE(molecule_list_type), POINTER :: molecules
154 : TYPE(particle_list_type), POINTER :: particles
155 :
156 0 : NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
157 :
158 0 : IF (PRESENT(ipi_energy)) ipi_energy = ipi_env%ipi_energy
159 0 : IF (PRESENT(ipi_forces)) ipi_forces = ipi_env%ipi_forces
160 0 : IF (PRESENT(subsys)) subsys => ipi_env%subsys
161 : CALL cp_subsys_get(ipi_env%subsys, &
162 : atomic_kinds=atomic_kinds, &
163 : particles=particles, &
164 : molecule_kinds=molecule_kinds, &
165 : molecules=molecules, &
166 : local_molecules=local_molecules, &
167 : local_particles=local_particles, &
168 : virial=virial, &
169 0 : cell=cell)
170 0 : IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
171 0 : IF (PRESENT(particle_set)) particle_set => particles%els
172 0 : IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
173 0 : IF (PRESENT(molecule_set)) molecule_set => molecules%els
174 :
175 0 : IF (PRESENT(force_env_input)) force_env_input => ipi_env%force_env_input
176 0 : IF (PRESENT(cell_ref)) cell_ref => ipi_env%cell_ref
177 0 : IF (PRESENT(sockfd)) sockfd = ipi_env%sockfd
178 :
179 0 : END SUBROUTINE ipi_env_get
180 :
181 : ! **************************************************************************************************
182 : !> \brief Sets various attributes of the ipi environment
183 : !> \param ipi_env The enquired ipi environment
184 : !> \param ipi_energy The total ipi energy
185 : !> \param ipi_forces The final ipi forces [eV/A]
186 : !> \param subsys the particles, molecules,... of this environment
187 : !> \param atomic_kind_set The set of all atomic kinds involved
188 : !> \param particle_set The set of all particles
189 : !> \param local_particles All particles on this particular node
190 : !> \param molecule_kind_set The set of all different molecule kinds involved
191 : !> \param molecule_set The set of all molecules
192 : !> \param local_molecules All molecules on this particular node
193 : !> \param force_env_input Pointer to the force_env input section
194 : !> \param cell_ref The reference simulation cell
195 : !> \param sockfd File descriptor of the communications socket
196 : !> \par History
197 : !> 03.2024 initial create
198 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
199 : ! **************************************************************************************************
200 0 : SUBROUTINE ipi_env_set(ipi_env, ipi_energy, ipi_forces, subsys, &
201 : atomic_kind_set, particle_set, local_particles, &
202 : molecule_kind_set, molecule_set, local_molecules, &
203 : force_env_input, cell_ref, sockfd)
204 :
205 : TYPE(ipi_environment_type), INTENT(INOUT) :: ipi_env
206 : REAL(KIND=dp), OPTIONAL :: ipi_energy
207 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ipi_forces
208 : TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys
209 : TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
210 : POINTER :: atomic_kind_set
211 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
212 : POINTER :: particle_set
213 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
214 : TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
215 : POINTER :: molecule_kind_set
216 : TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
217 : POINTER :: molecule_set
218 : TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
219 : TYPE(section_vals_type), OPTIONAL, POINTER :: force_env_input
220 : TYPE(cell_type), OPTIONAL, POINTER :: cell_ref
221 : INTEGER, OPTIONAL :: sockfd
222 :
223 : TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
224 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
225 : TYPE(molecule_list_type), POINTER :: molecules
226 : TYPE(particle_list_type), POINTER :: particles
227 :
228 0 : IF (PRESENT(ipi_energy)) ipi_env%ipi_energy = ipi_energy
229 0 : IF (PRESENT(ipi_forces)) ipi_env%ipi_forces = ipi_forces
230 0 : IF (PRESENT(subsys)) THEN
231 0 : IF (ASSOCIATED(ipi_env%subsys)) THEN
232 0 : IF (.NOT. ASSOCIATED(ipi_env%subsys, subsys)) THEN
233 0 : CALL cp_subsys_release(ipi_env%subsys)
234 : END IF
235 : END IF
236 0 : ipi_env%subsys => subsys
237 : END IF
238 0 : IF (PRESENT(atomic_kind_set)) THEN
239 0 : CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
240 0 : CALL cp_subsys_set(ipi_env%subsys, atomic_kinds=atomic_kinds)
241 0 : CALL atomic_kind_list_release(atomic_kinds)
242 : END IF
243 0 : IF (PRESENT(particle_set)) THEN
244 0 : CALL particle_list_create(particles, els_ptr=particle_set)
245 0 : CALL cp_subsys_set(ipi_env%subsys, particles=particles)
246 0 : CALL particle_list_release(particles)
247 : END IF
248 0 : IF (PRESENT(molecule_kind_set)) THEN
249 0 : CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
250 0 : CALL cp_subsys_set(ipi_env%subsys, molecule_kinds=molecule_kinds)
251 0 : CALL molecule_kind_list_release(molecule_kinds)
252 : END IF
253 0 : IF (PRESENT(molecule_set)) THEN
254 0 : CALL molecule_list_create(molecules, els_ptr=molecule_set)
255 0 : CALL cp_subsys_set(ipi_env%subsys, molecules=molecules)
256 0 : CALL molecule_list_release(molecules)
257 : END IF
258 0 : IF (PRESENT(local_particles)) THEN
259 0 : CALL cp_subsys_set(ipi_env%subsys, local_particles=local_particles)
260 : END IF
261 0 : IF (PRESENT(local_molecules)) THEN
262 0 : CALL cp_subsys_set(ipi_env%subsys, local_molecules=local_molecules)
263 : END IF
264 :
265 0 : IF (PRESENT(force_env_input)) THEN
266 0 : CALL section_vals_retain(force_env_input)
267 0 : CALL section_vals_release(ipi_env%force_env_input)
268 0 : ipi_env%force_env_input => force_env_input
269 : END IF
270 0 : IF (PRESENT(cell_ref)) THEN
271 0 : CALL cell_retain(cell_ref)
272 0 : CALL cell_release(ipi_env%cell_ref)
273 0 : ipi_env%cell_ref => cell_ref
274 : END IF
275 0 : IF (PRESENT(sockfd)) ipi_env%sockfd = sockfd
276 0 : END SUBROUTINE ipi_env_set
277 :
278 : ! **************************************************************************************************
279 : !> \brief Reinitializes the ipi environment
280 : !> \param ipi_env The ipi environment to be reinitialized
281 : !> \par History
282 : !> 03.2024 initial create
283 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
284 : ! **************************************************************************************************
285 0 : SUBROUTINE ipi_env_clear(ipi_env)
286 :
287 : TYPE(ipi_environment_type), INTENT(INOUT) :: ipi_env
288 :
289 0 : IF (ASSOCIATED(ipi_env%ipi_forces)) THEN
290 0 : ipi_env%ipi_forces(:, :) = 0.0_dp
291 : END IF
292 0 : IF (ASSOCIATED(ipi_env%subsys)) THEN
293 0 : CALL cp_subsys_release(ipi_env%subsys)
294 : END IF
295 0 : IF (ASSOCIATED(ipi_env%force_env_input)) THEN
296 0 : CALL section_vals_release(ipi_env%force_env_input)
297 : END IF
298 0 : IF (ASSOCIATED(ipi_env%cell_ref)) THEN
299 0 : CALL cell_release(ipi_env%cell_ref)
300 : END IF
301 0 : END SUBROUTINE ipi_env_clear
302 :
303 : ! **************************************************************************************************
304 : !> \brief Creates the ipi environment
305 : !> \param ipi_env The ipi environment to be created
306 : !> \par History
307 : !> 03.2024 initial create
308 : !> \author Sebastian Seidenath (sebastian.seidenath@uni-jena.de)
309 : ! **************************************************************************************************
310 0 : SUBROUTINE ipi_env_create(ipi_env)
311 :
312 : TYPE(ipi_environment_type), INTENT(OUT) :: ipi_env
313 :
314 : NULLIFY (ipi_env%ipi_forces)
315 : NULLIFY (ipi_env%subsys)
316 : NULLIFY (ipi_env%force_env_input)
317 : NULLIFY (ipi_env%cell_ref)
318 :
319 : ipi_env%ipi_energy = 0_dp
320 0 : ipi_env%sockfd = 0 ! stdinp
321 0 : CALL ipi_env_clear(ipi_env)
322 0 : END SUBROUTINE ipi_env_create
323 :
324 0 : END MODULE ipi_environment_types
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